Sugi Predict

Sugi Predict / Compounds / SCHEMBL740914

SCHEMBL740914

SCHEMBL740914

COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccc(C(=O)O)nc4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21

nearest known ligand 0.40

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ HRH1 P35367 12/20 0.40
▸ KCNH2 Q12809 7/20 0.40
▸ CYP2D6 P10635 6/20 0.40
▸ CHRM1 P11229 3/20 0.39
▸ BTK Q06187 1/20 0.37
▸ KLK5 Q9Y337 1/20 0.36
▸ AGTR1 P30556 2/20 0.35
▸ AGTR2 P50052 2/20 0.35
▸ ALDH1A1 P00352 1/20 0.35

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL741759 0.95 KCNH2 (0.38) HRH1KCNH2CYP2D6CHRM1BTK
SCHEMBL741758 0.95 KCNH2 (0.38) HRH1KCNH2CYP2D6CHRM1BTK
SCHEMBL765104 0.93 HRH1 (0.38) HRH1KCNH2CYP2D6CHRM1BTK
SCHEMBL763858 0.93 KCNH2 (0.42) HRH1KCNH2CYP2D6CHRM1KLK5
SCHEMBL765392 0.93 HRH1 (0.37) HRH1KCNH2CYP2D6CHRM1BTK
SCHEMBL10292487 0.92 KCNH2 (0.39) HRH1KCNH2CYP2D6CHRM1
SCHEMBL739547 0.92 HRH1 (0.41) HRH1KCNH2CYP2D6CHRM1KLK5
SCHEMBL739548 0.92 HRH1 (0.41) HRH1KCNH2CYP2D6CHRM1KLK5
SCHEMBL764968 0.91 KCNH2 (0.39) HRH1KCNH2CYP2D6CHRM1BTK
SCHEMBL764484 0.91 KCNH2 (0.41) HRH1KCNH2CYP2D6CHRM1AGTR1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8138168-B1 Renin inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-20 — — US disclosed
US-8138168-B1 Renin inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-20 — — US disclosed